Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons
[摘要] The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using ab initio density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration.
[发布日期] [发布机构] Horia Hulubei National Institute for Physics and Nuclear Engineering, Magurele-Ilfov; 077126, Romania^1;University of Bucharest, Faculty of Physics, MDEO Research Center, Magurele-Ilfov; 077125, Romania^2;School of Science and Engineering, Reykjavik University, Menntavegur 1, Reykjavik; IS-101, Iceland^3
[效力级别] 数学 [学科分类]
[关键词] Ab initio density functional theories (DFT);Band gap energy;Halogen atoms;Hexagonal boron nitride;Hexagonal Boron Nitride nanoribbons;Inter-atomic distances;Nanoscale electronic devices;Zig-zag [时效性]
